Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3N as well as Cu3NLa and Cu3NCe compounds
| Autor: | Zhenli Wu, Jianping Yang, Wei Huang, Huangyu Chen, Enhui Zhang, Xing’ao Li, Ning Gao, Tao Yang |
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| Rok vydání: | 2014 |
| Předmět: |
Materials science
General Computer Science Condensed matter physics business.industry Doping Ab initio General Physics and Astronomy General Chemistry Molecular physics Conductor Condensed Matter::Materials Science Computational Mathematics Semiconductor Mechanics of Materials Ab initio quantum chemistry methods Lattice (order) General Materials Science business |
| Zdroj: | Computational Materials Science. 95:221-227 |
| ISSN: | 0927-0256 |
| DOI: | 10.1016/j.commatsci.2014.07.035 |
| Popis: | In this work, accurate ab initio total-energy calculations were performed using the full-potential linearized augmented plane-wave (FP-LAPW) method to investigate the equilibrium structural, electronic, elastic and optical properties of doped and pristine Cu3N. The lattice parameters of Cu3NLa (4.299 A) and Cu3NCe (4.246 A) were found to be larger than that of Cu3N (3.834 A), indicating that the doped Cu3N was transformed from a semiconductor into a conductor. The results for the elastic constants revealed that Cu3N, Cu3NLa and Cu3NCe all possess stable mechanical properties, suggesting that they are promising candidates for electronic and optical device applications. |
| Databáze: | OpenAIRE |
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